GENERAL INFO

Title: 000079110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 14 Si 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.247182337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.8849 0.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4700 -56.8979 -58.0827 -0.5925 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -739.247154166 Eh
Zero-point correction 0.163580 Eh
Thermal correction to Energy 0.175684 Eh
Thermal correction to Enthalpy 0.176628 Eh
Thermal correction to Gibbs Free Energy 0.125536 Eh
Sum of electronic and zero-point Energies -739.083574 Eh
Sum of electronic and thermal Energies -739.071471 Eh
Sum of electronic and thermal Enthalpies -739.070526 Eh
Sum of electronic and thermal Free Energies -739.121618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.8853 0.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5453 -56.8219 -57.8976 -0.6741 -0.0001 -0.0001

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